Molecule

ID:64795

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN₃O
Molecular Mass
209.63232
Exact Mass
209.03558957
Charge
0
InChI
InChI=1S/C9H8ClN3O/c10-5-7(14)6-13-9-4-2-1-3-8(9)11-12-13/h1-4H,5-6H2
InChIKey
INRLHOWDOGFXJJ-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Cn1nnc2c1cccc2
Isomeric Smiles
c1ccc2c(c1)n(nn2)CC(=O)CCl
Calculated Properties
JChem
Acid pKa
15.682364
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.769907
LogD (pH = 7.4)
1.7699108
Log P
1.7699109
Molar Refractivity
63.663
Polarizability
21.194519
Polar Surface Area
47.78
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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